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Quantum Correction to the Pair Distribution Function by V. A. Levashov; S. J. L. Billinge; M. F. Thorpe is a Chemistry article available to read on EtoBox.

What is Quantum Correction to the Pair Distribution Function about?

## Abstract We report a numerical technique that allows the quantum effects of zero‐point motion to be incorporated into Pair Distribution Functions calculated classically for molecules using Monte Carlo or Molecular Dynamics simulations. We establish the basis for this approximation using a diatomic molecule described by a Morse potential. The correction should significantly improve the agreement between modeled and experimental data, and facilitate conclusions about inter‐ and intra‐molecular motion and flexibility. We describe a similar approach to obtain the energy and the specific heat. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007

Who reads Quantum Correction to the Pair Distribution Function?

Author

V. A. Levashov; S. J. L. Billinge; M. F. Thorpe

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0192-8651)

Published

2007

Language

EN

Field

Chemistry (Physical Sciences)